CID 162530604

C19H19BrF2N3O2S2- — CID 162530604

IUPAC—
SMILESCSc1nc2cc(Br)c(C(Cc3cc(F)cc(F)c3)/N=[S-](=O)/C(C)(C)C)nc2o1
InChIInChI=1S/C19H19BrF2N3O2S2/c1-19(2,3)29(26)25-14(7-10-5-11(21)8-12(22)6-10)16-13(20)9-15-17(24-16)27-18(23-15)28-4/h5-6,8-9,14H,7H2,1-4H3/q-1
InChIKeyZYKIVNLFCJWRMO-UHFFFAOYSA-N
MW503.41 g/mol
LogP6.22
Rot. Bonds5

About CID 162530604

CID 162530604 (PubChem CID 162530604) has the molecular formula C19H19BrF2N3O2S2- and a molecular weight of 503.41 g/mol.

Molecular Properties

Compound NameCID 162530604
PubChem CID162530604
Molecular FormulaC19H19BrF2N3O2S2-
Molecular Weight503.41 g/mol
Exact Mass502.01
IUPAC Name—
SMILESCSc1nc2cc(Br)c(C(Cc3cc(F)cc(F)c3)/N=[S-](=O)/C(C)(C)C)nc2o1
InChIInChI=1S/C19H19BrF2N3O2S2/c1-19(2,3)29(26)25-14(7-10-5-11(21)8-12(22)6-10)16-13(20)9-15-17(24-16)27-18(23-15)28-4/h5-6,8-9,14H,7H2,1-4H3/q-1
InChIKeyZYKIVNLFCJWRMO-UHFFFAOYSA-N
XLogP6.22
TPSA68.35 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.41
LogP ≤ 56.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 162530604?
The IUPAC name of CID 162530604 (CID 162530604) is not available.
What is the SMILES notation for CID 162530604?
The canonical SMILES for CID 162530604 is CSc1nc2cc(Br)c(C(Cc3cc(F)cc(F)c3)/N=[S-](=O)/C(C)(C)C)nc2o1.
What is the InChIKey of CID 162530604?
The InChIKey is ZYKIVNLFCJWRMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19BrF2N3O2S2/c1-19(2,3)29(26)25-14(7-10-5-11(21)8-12(22)6-10)16-13(20)9-15-17(24-16)27-18(23-15)28-4/h5-6,8-9,14H,7H2,1-4H3/q-1.
What are the key properties of CID 162530604?
CID 162530604 has a molecular weight of 503.41 g/mol, XLogP of 6.22, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for CID 162530604 is sourced from PubChem (CID 162530604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).